AI-enhanced computational chemistry
XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has recently published a paper in JCTC about the versatile Python implementation of surface-hopping dynamics. This implementation is based on a powerful MLatom ecosystem for …
JCTC: Surface hopping dynamics with QM and ML methods Read more »
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial Read more »
Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral. Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces. J. Chem. Theory Comput. 2023, 19 (8), 2369–2379. DOI: 10.1021/acs.jctc.2c01038. Blog post ›